MMsINC Database Search


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MMsINC code: MMs00668849

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

OC1(c2c(N(CC(OCC)=O)C1=O)cccc2)CC(=O)c1cccnc1

InChI:

InChI=1/C19H18N2O5/c1-2-26-17(23)12-21-15-8-4-3-7-14(15)19(25,18(21)24)10-16(22)13-6-5-9-20-11-13/h3-9,11,25H,2,10,12H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4323 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -2.85925	SlogP: 1.7634	Reactive groups: 1

Topological Properties
Globularity: 0.0555841	Sterimol/B1: 2.42321	Sterimol/B2: 3.1462	Sterimol/B3: 4.22998
Sterimol/B4: 9.22373	Sterimol/L: 18.097

Surface and Volume Properties
Accessible surface: 606.985	Positive charged surface: 394.488	Negative charged surface: 212.497	Volume: 325
Hydrophobic surface: 456.298	Hydrophilic surface: 150.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.